5373773
  -OEChem-08131917083D

 36 36  0     0  0  0  0  0  0999 V2000
   -5.0642    0.7654    0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316   -0.7263   -0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    1.4686   -0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -2.6403    0.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734   -0.3802   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -1.3554   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -0.5085    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0243    1.7261   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -1.2376    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    0.8847    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693    0.8199   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -1.2020    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -0.5734    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    1.5490   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667    2.9173    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -0.6783   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -1.4916    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8376    0.6624   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600   -0.8555   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499   -0.0677   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   -2.2533   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082   -1.6303    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8059    2.0494   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0267    1.2843   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -2.3242    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    1.4943    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -2.2266    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197   -1.2006   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    2.6347   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9670    3.3639    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1714    2.6102    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952    3.6786    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.3263   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921    1.3420   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    0.0925    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521    0.0212   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15467

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CMDKPGRTAQVGFQ-RMKNXTFCSA-N/SDF?record_type=3d

> <SMILES>
CCOCCOC(=O)\C=C\C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O4/c1-3-17-10-11-18-14(15)9-6-12-4-7-13(16-2)8-5-12/h4-9H,3,10-11H2,1-2H3/b9-6+

> <INCHI_KEY>
CMDKPGRTAQVGFQ-RMKNXTFCSA-N

> <FORMULA>
C14H18O4

> <MOLECULAR_WEIGHT>
250.294

> <EXACT_MASS>
250.12050906

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.386346198307486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxyethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.6674748299999997

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.054986988403773

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
70.08430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sundare

> <JCHEM_VEBER_RULE>
0

$$$$